4-acetyl-3,6-dimethylpyran-2-one

C9H10O3 — CID 154673267

IUPAC4-acetyl-3,6-dimethylpyran-2-one
SMILESCC(=O)c1cc(C)oc(=O)c1C
InChIInChI=1S/C9H10O3/c1-5-4-8(7(3)10)6(2)9(11)12-5/h4H,1-3H3
InChIKeyGRISSBOLPGLLEV-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.46
Rot. Bonds1

About 4-acetyl-3,6-dimethylpyran-2-one

4-acetyl-3,6-dimethylpyran-2-one (PubChem CID 154673267) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4-acetyl-3,6-dimethylpyran-2-one.

Molecular Properties

Compound Name4-acetyl-3,6-dimethylpyran-2-one
PubChem CID154673267
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4-acetyl-3,6-dimethylpyran-2-one
SMILESCC(=O)c1cc(C)oc(=O)c1C
InChIInChI=1S/C9H10O3/c1-5-4-8(7(3)10)6(2)9(11)12-5/h4H,1-3H3
InChIKeyGRISSBOLPGLLEV-UHFFFAOYSA-N
XLogP1.46
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3,6-dimethylpyran-2-one?
The IUPAC name of 4-acetyl-3,6-dimethylpyran-2-one (CID 154673267) is 4-acetyl-3,6-dimethylpyran-2-one.
What is the SMILES notation for 4-acetyl-3,6-dimethylpyran-2-one?
The canonical SMILES for 4-acetyl-3,6-dimethylpyran-2-one is CC(=O)c1cc(C)oc(=O)c1C.
What is the InChIKey of 4-acetyl-3,6-dimethylpyran-2-one?
The InChIKey is GRISSBOLPGLLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-5-4-8(7(3)10)6(2)9(11)12-5/h4H,1-3H3.
What are the key properties of 4-acetyl-3,6-dimethylpyran-2-one?
4-acetyl-3,6-dimethylpyran-2-one has a molecular weight of 166.18 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3,6-dimethylpyran-2-one is sourced from PubChem (CID 154673267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).